6-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 741564
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(nc2c1CCCC2)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C17H18N4O/c1-11-12-5-2-3-7-14(12)20-16(19-11)10-21-9-15-13(17(21)22)6-4-8-18-15/h4,6,8H,2-3,5,7,9-10H2,1H3
• InChIKey: HCJWKGYYTKIWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956944
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.67004
• LogD (pH = 7.4): 1.670752
• Log P: 1.6707612
• Molar Refractivity: 83.2428 cm^3
• Polarizability: 31.26818 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.21
• LOG S: -2.38
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2